(E)-but-2-enedioic acid;2-[4-[2-(dimethylamino)propoxy]phenyl]-9-fluoro-5,6-dihydrobenzo[h]cinnolin-3-one

C27H28FN3O6 — CID 6449486

IUPAC(E)-but-2-enedioic acid;2-[4-[2-(dimethylamino)propoxy]phenyl]-9-fluoro-5,6-dihydrobenzo[h]cinnolin-3-one
SMILESCC(COc1ccc(-n2nc3c(cc2=O)CCc2ccc(F)cc2-3)cc1)N(C)C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H24FN3O2.C4H4O4/c1-15(26(2)3)14-29-20-10-8-19(9-11-20)27-22(28)12-17-5-4-16-6-7-18(24)13-21(16)23(17)25-27;5-3(6)1-2-4(7)8/h6-13,15H,4-5,14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyBZPHKELBMUVEBR-WLHGVMLRSA-N
MW509.53 g/mol
LogP3.18
Rot. Bonds7

About (E)-but-2-enedioic acid;2-[4-[2-(dimethylamino)propoxy]phenyl]-9-fluoro-5,6-dihydrobenzo[h]cinnolin-3-one

(E)-but-2-enedioic acid;2-[4-[2-(dimethylamino)propoxy]phenyl]-9-fluoro-5,6-dihydrobenzo[h]cinnolin-3-one (PubChem CID 6449486) has the molecular formula C27H28FN3O6 and a molecular weight of 509.53 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-[4-[2-(dimethylamino)propoxy]phenyl]-9-fluoro-5,6-dihydrobenzo[h]cinnolin-3-one.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-[4-[2-(dimethylamino)propoxy]phenyl]-9-fluoro-5,6-dihydrobenzo[h]cinnolin-3-one
PubChem CID6449486
Molecular FormulaC27H28FN3O6
Molecular Weight509.53 g/mol
Exact Mass509.20
IUPAC Name(E)-but-2-enedioic acid;2-[4-[2-(dimethylamino)propoxy]phenyl]-9-fluoro-5,6-dihydrobenzo[h]cinnolin-3-one
SMILESCC(COc1ccc(-n2nc3c(cc2=O)CCc2ccc(F)cc2-3)cc1)N(C)C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H24FN3O2.C4H4O4/c1-15(26(2)3)14-29-20-10-8-19(9-11-20)27-22(28)12-17-5-4-16-6-7-18(24)13-21(16)23(17)25-27;5-3(6)1-2-4(7)8/h6-13,15H,4-5,14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyBZPHKELBMUVEBR-WLHGVMLRSA-N
XLogP3.18
TPSA121.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.53
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-[4-[2-(dimethylamino)propoxy]phenyl]-9-fluoro-5,6-dihydrobenzo[h]cinnolin-3-one?
The IUPAC name of (E)-but-2-enedioic acid;2-[4-[2-(dimethylamino)propoxy]phenyl]-9-fluoro-5,6-dihydrobenzo[h]cinnolin-3-one (CID 6449486) is (E)-but-2-enedioic acid;2-[4-[2-(dimethylamino)propoxy]phenyl]-9-fluoro-5,6-dihydrobenzo[h]cinnolin-3-one.
What is the SMILES notation for (E)-but-2-enedioic acid;2-[4-[2-(dimethylamino)propoxy]phenyl]-9-fluoro-5,6-dihydrobenzo[h]cinnolin-3-one?
The canonical SMILES for (E)-but-2-enedioic acid;2-[4-[2-(dimethylamino)propoxy]phenyl]-9-fluoro-5,6-dihydrobenzo[h]cinnolin-3-one is CC(COc1ccc(-n2nc3c(cc2=O)CCc2ccc(F)cc2-3)cc1)N(C)C.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-[4-[2-(dimethylamino)propoxy]phenyl]-9-fluoro-5,6-dihydrobenzo[h]cinnolin-3-one?
The InChIKey is BZPHKELBMUVEBR-WLHGVMLRSA-N. The full InChI is InChI=1S/C23H24FN3O2.C4H4O4/c1-15(26(2)3)14-29-20-10-8-19(9-11-20)27-22(28)12-17-5-4-16-6-7-18(24)13-21(16)23(17)25-27;5-3(6)1-2-4(7)8/h6-13,15H,4-5,14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-[4-[2-(dimethylamino)propoxy]phenyl]-9-fluoro-5,6-dihydrobenzo[h]cinnolin-3-one?
(E)-but-2-enedioic acid;2-[4-[2-(dimethylamino)propoxy]phenyl]-9-fluoro-5,6-dihydrobenzo[h]cinnolin-3-one has a molecular weight of 509.53 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-[4-[2-(dimethylamino)propoxy]phenyl]-9-fluoro-5,6-dihydrobenzo[h]cinnolin-3-one is sourced from PubChem (CID 6449486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).